Ga_(12-n)As_n(n=0～12)系列团簇基态结构及稳定性的研究  

Ground-state Structure and Stability of Ga_(12-n)As_n(n=0～12) Cluster

作　　者：潘仁奇 姜科[1] 朱挥毫 王秀敏[1] 郭颖旦 杨建宋[2] 

机构地区：[1]杭州师范大学经亨颐学院,浙江杭州311121 [2]杭州师范大学理学院,浙江杭州310036

出　　处：《杭州师范大学学报（自然科学版）》2015年第4期438-445,共8页Journal of Hangzhou Normal University(Natural Science Edition)

基　　金：国家自然科学基金项目(11274084)

摘　　要：在基于第一性原理的ADF程序平台上,对Ga12-nAsn（n=0~12）系列团簇的基态结构、能量、能隙、电离能和亲和势等物理性质进行了随机筛选和精确计算.对结果的分析表明,随着n的增加,团簇的总能量几乎呈线性下降,电离能从5.9eV上升到7.3eV,亲和能在2.0~2.7eV之间波动,电离能比亲和能大,HOMO-LUMO能隙从0.6eV上升到2.2eV,并在n=4~9之间,呈现明显的奇偶性振荡,与能量的二阶差分所显示的相一致,表明在n=3、5、11处团簇将具有较高的稳定性.The ground-state structure,energy,energy gap,ionization potential and electron affinity of Ga12-nAsn（n=0~12）cluster are investigated on a random basis using the first-principle Amsterdam Density Functional（ADF）program.The results show that with the increase of n,the total energy of the cluster drops almost linearly,while the ionization potential increases from 5.9eV to 7.3eV,and the electron affinity fluctuates between 2.0eV and 2.7eV.The ionization potential is obviously larger than the electron affinity of the same cluster.The HOMO-LUMO energy gap increases from0.6eV to 2.2eV,and the values oscillate between n=4and n=9,which agrees with the second energy difference.Furthermore,the cluster shows a higher stability when n=3,5and 11.

关 键 词：砷化镓团簇 基态结构 能量 稳定性 

分 类 号：O561[理学—原子与分子物理]